[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate

C20H20N2O6 — CID 9340301

IUPAC[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
SMILESCNC(=O)c1ccc(NC(=O)COC(=O)Cc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C20H20N2O6/c1-21-20(25)14-3-5-15(6-4-14)22-18(23)12-28-19(24)11-13-2-7-16-17(10-13)27-9-8-26-16/h2-7,10H,8-9,11-12H2,1H3,(H,21,25)(H,22,23)
InChIKeyPDUJWRSHKRSHQZ-UHFFFAOYSA-N
MW384.39 g/mol
LogP1.54
Rot. Bonds6

About [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate

[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate (PubChem CID 9340301) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate.

Molecular Properties

Compound Name[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
PubChem CID9340301
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
SMILESCNC(=O)c1ccc(NC(=O)COC(=O)Cc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C20H20N2O6/c1-21-20(25)14-3-5-15(6-4-14)22-18(23)12-28-19(24)11-13-2-7-16-17(10-13)27-9-8-26-16/h2-7,10H,8-9,11-12H2,1H3,(H,21,25)(H,22,23)
InChIKeyPDUJWRSHKRSHQZ-UHFFFAOYSA-N
XLogP1.54
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491185
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655257
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655347
[2-(4-acetamidophenyl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8654312
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655018
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655103
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 24531543
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-acetamidophenyl)acetate
CID 8608733
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655879
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 7724496
2-oxopropyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 55324018
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8654966

Frequently Asked Questions

What is the IUPAC name of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The IUPAC name of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate (CID 9340301) is [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate.
What is the SMILES notation for [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The canonical SMILES for [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate is CNC(=O)c1ccc(NC(=O)COC(=O)Cc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The InChIKey is PDUJWRSHKRSHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-21-20(25)14-3-5-15(6-4-14)22-18(23)12-28-19(24)11-13-2-7-16-17(10-13)27-9-8-26-16/h2-7,10H,8-9,11-12H2,1H3,(H,21,25)(H,22,23).
What are the key properties of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate has a molecular weight of 384.39 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate is sourced from PubChem (CID 9340301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).